Cyclobutyl Chloride B3P86/6-31G(3d,3p) opt
structure with Lille MP2/6-311+G(2d,p) for CCl
0 1
Cl
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,2,A7,1,D6,0
H,4,B9,2,A8,1,D7,0
H,5,B10,3,A9,2,D8,0
H,5,B11,3,A10,2,D9,0
Variables:
B1=1.7746
B2=1.53306704
B3=1.53306704
B4=1.54726661
B5=1.09033673
B6=1.09174602
B7=1.09057527
B8=1.09174602
B9=1.09057527
B10=1.09034557
B11=1.09191998
A1=118.32330907
A2=118.32330907
A3=87.24924437
A4=106.04455537
A5=110.70409164
A6=117.55098307
A7=110.70409164
A8=117.55098307
A9=117.23289441
A10=111.97191214
D1=-106.25056545
D2=-142.89610343
D3=126.87471727
D4=-31.11065119
D5=95.53988149
D6=31.11065119
D7=-95.53988149
D8=140.47600768
D9=-92.74562836
1,2,3,4,5,6,7,8,9,10,11,12,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
1.500000000 1.00000000
P 1 1.00
0.375000000 1.00000000
****
